#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:13:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178640 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/51/4075193.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075193
loop_
_publ_author_name
'McGuinness, David S.'
'Brown, David B.'
'Tooze, Robert P.'
'Hess, Fiona M.'
'Dixon, John T.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Ethylene Trimerization with Cr−PNP and Cr−SNS
 Complexes:  Effect of Ligand Structure, Metal Oxidation State, and
 Role of Activator on Catalysis
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3605
_journal_paper_doi               10.1021/om0601091
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C24 H52 Cl2 Cr2 N2 S4'
_chemical_formula_weight         671.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.901(5)
_cell_angle_beta                 70.838(5)
_cell_angle_gamma                68.979(5)
_cell_formula_units_Z            1
_cell_length_a                   8.291(2)
_cell_length_b                   9.907(3)
_cell_length_c                   11.420(3)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      12
_cell_volume                     821.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0060(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                2108
_reflns_number_total             2925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601091si20060203_060133.cif
_cod_data_source_block           sasol24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        822.0(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.40488(7) 0.44509(6) 0.11136(5) 0.01486(17) Uani 1 1 d .
Cl1 Cl 0.13081(11) 0.39969(9) 0.19312(7) 0.0230(2) Uani 1 1 d .
S1 S 0.58565(11) 0.25341(9) 0.22258(7) 0.0169(2) Uani 1 1 d .
C2 C 0.8088(4) 0.2664(4) 0.1418(3) 0.0187(7) Uani 1 1 d .
H2A H 0.8372 0.3222 0.1980 0.022 Uiso 1 1 calc R
H2B H 0.9057 0.1675 0.1196 0.022 Uiso 1 1 calc R
C3 C 0.8088(4) 0.3411(3) 0.0237(3) 0.0182(7) Uani 1 1 d .
H3A H 0.9242 0.3596 -0.0114 0.022 Uiso 1 1 calc R
H3B H 0.8059 0.2753 -0.0391 0.022 Uiso 1 1 calc R
N4 N 0.6500(3) 0.4803(3) 0.0474(2) 0.0146(6) Uani 1 1 d .
C5 C 0.6703(5) 0.5928(3) 0.1191(3) 0.0182(7) Uani 1 1 d .
H5A H 0.6387 0.6844 0.0802 0.022 Uiso 1 1 calc R
H5B H 0.8011 0.5617 0.1117 0.022 Uiso 1 1 calc R
C6 C 0.5542(5) 0.6239(4) 0.2557(3) 0.0207(8) Uani 1 1 d .
H6A H 0.5733 0.7016 0.2960 0.025 Uiso 1 1 calc R
H6B H 0.5885 0.5354 0.2981 0.025 Uiso 1 1 calc R
S7 S 0.31459(11) 0.68132(9) 0.26657(7) 0.0182(2) Uani 1 1 d .
C8 C 0.1825(5) 0.6868(4) 0.4338(3) 0.0208(8) Uani 1 1 d .
C9 C 0.2364(5) 0.5358(4) 0.4768(3) 0.0260(8) Uani 1 1 d .
H9A H 0.1648 0.5416 0.5653 0.039 Uiso 1 1 calc R
H9B H 0.3679 0.4977 0.4652 0.039 Uiso 1 1 calc R
H9C H 0.2112 0.4708 0.4276 0.039 Uiso 1 1 calc R
C10 C -0.0158(5) 0.7421(4) 0.4387(3) 0.0295(9) Uani 1 1 d .
H10A H -0.0971 0.7487 0.5248 0.044 Uiso 1 1 calc R
H10B H -0.0310 0.6748 0.3852 0.044 Uiso 1 1 calc R
H10C H -0.0476 0.8386 0.4094 0.044 Uiso 1 1 calc R
C11 C 0.2116(5) 0.7935(4) 0.5110(3) 0.0318(9) Uani 1 1 d .
H11A H 0.1418 0.7964 0.5994 0.048 Uiso 1 1 calc R
H11B H 0.1688 0.8907 0.4843 0.048 Uiso 1 1 calc R
H11C H 0.3428 0.7623 0.4990 0.048 Uiso 1 1 calc R
C12 C 0.6224(5) 0.0621(3) 0.1775(3) 0.0201(8) Uani 1 1 d .
C13 C 0.6897(5) 0.0292(4) 0.0363(3) 0.0277(8) Uani 1 1 d .
H13A H 0.7080 -0.0717 0.0147 0.042 Uiso 1 1 calc R
H13B H 0.8065 0.0432 -0.0006 0.042 Uiso 1 1 calc R
H13C H 0.5980 0.0950 0.0038 0.042 Uiso 1 1 calc R
C14 C 0.4349(5) 0.0515(4) 0.2399(3) 0.0257(8) Uani 1 1 d .
H14A H 0.4431 -0.0472 0.2204 0.038 Uiso 1 1 calc R
H14B H 0.3445 0.1216 0.2089 0.038 Uiso 1 1 calc R
H14C H 0.3967 0.0733 0.3304 0.038 Uiso 1 1 calc R
C15 C 0.7613(5) -0.0398(4) 0.2318(4) 0.0317(9) Uani 1 1 d .
H15A H 0.7818 -0.1410 0.2089 0.047 Uiso 1 1 calc R
H15B H 0.7131 -0.0189 0.3229 0.047 Uiso 1 1 calc R
H15C H 0.8779 -0.0248 0.1984 0.047 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Cr1 N4 89.79(10) 2_665 .
N4 Cr1 Cl1 93.27(8) 2_665 .
N4 Cr1 Cl1 176.94(7) . .
N4 Cr1 S1 151.73(8) 2_665 .
N4 Cr1 S1 81.55(7) . .
Cl1 Cr1 S1 95.62(4) . .
N4 Cr1 S7 106.70(8) 2_665 .
N4 Cr1 S7 80.16(8) . .
Cl1 Cr1 S7 99.16(4) . .
S1 Cr1 S7 98.30(4) . .
N4 Cr1 Cr1 44.96(7) 2_665 2_665
N4 Cr1 Cr1 44.82(7) . 2_665
Cl1 Cr1 Cr1 138.23(3) . 2_665
S1 Cr1 Cr1 121.13(4) . 2_665
S7 Cr1 Cr1 94.69(4) . 2_665
C2 S1 C12 103.97(15) . .
C2 S1 Cr1 96.38(10) . .
C12 S1 Cr1 115.03(10) . .
C3 C2 S1 110.9(2) . .
C3 C2 H2A 109.5 . .
S1 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
S1 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
N4 C3 C2 112.3(3) . .
N4 C3 H3A 109.1 . .
C2 C3 H3A 109.1 . .
N4 C3 H3B 109.1 . .
C2 C3 H3B 109.1 . .
H3A C3 H3B 107.9 . .
C3 N4 C5 110.9(2) . .
C3 N4 Cr1 114.14(19) . 2_665
C5 N4 Cr1 111.44(19) . 2_665
C3 N4 Cr1 110.47(19) . .
C5 N4 Cr1 118.3(2) . .
Cr1 N4 Cr1 90.21(10) 2_665 .
N4 C5 C6 115.3(3) . .
N4 C5 H5A 108.4 . .
C6 C5 H5A 108.4 . .
N4 C5 H5B 108.4 . .
C6 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
C5 C6 S7 107.5(2) . .
C5 C6 H6A 110.2 . .
S7 C6 H6A 110.2 . .
C5 C6 H6B 110.2 . .
S7 C6 H6B 110.2 . .
H6A C6 H6B 108.5 . .
C6 S7 C8 105.68(15) . .
C6 S7 Cr1 89.32(11) . .
C8 S7 Cr1 118.54(11) . .
C10 C8 C11 110.4(3) . .
C10 C8 C9 110.5(3) . .
C11 C8 C9 111.5(3) . .
C10 C8 S7 103.6(2) . .
C11 C8 S7 109.5(2) . .
C9 C8 S7 111.1(2) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 112.0(3) . .
C13 C12 C15 111.0(3) . .
C14 C12 C15 109.7(3) . .
C13 C12 S1 110.8(2) . .
C14 C12 S1 104.6(2) . .
C15 C12 S1 108.6(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N4 2.071(2) 2_665
Cr1 N4 2.076(3) .
Cr1 Cl1 2.3584(11) .
Cr1 S1 2.5655(10) .
Cr1 S7 2.6854(12) .
Cr1 Cr1 2.9381(11) 2_665
S1 C2 1.826(3) .
S1 C12 1.863(3) .
C2 C3 1.526(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.478(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N4 C5 1.484(4) .
N4 Cr1 2.071(2) 2_665
C5 C6 1.508(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 S7 1.821(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
S7 C8 1.854(3) .
C8 C10 1.517(5) .
C8 C11 1.520(5) .
C8 C9 1.521(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.523(5) .
C12 C14 1.524(5) .
C12 C15 1.530(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Cr1 S1 C2 63.86(19) 2_665 .
N4 Cr1 S1 C2 -9.62(13) . .
Cl1 Cr1 S1 C2 171.56(11) . .
S7 Cr1 S1 C2 -88.30(11) . .
Cr1 Cr1 S1 C2 12.34(11) 2_665 .
N4 Cr1 S1 C12 -44.8(2) 2_665 .
N4 Cr1 S1 C12 -118.30(14) . .
Cl1 Cr1 S1 C12 62.89(12) . .
S7 Cr1 S1 C12 163.03(12) . .
Cr1 Cr1 S1 C12 -96.34(13) 2_665 .
C12 S1 C2 C3 100.7(2) . .
Cr1 S1 C2 C3 -17.2(2) . .
S1 C2 C3 N4 50.6(3) . .
C2 C3 N4 C5 71.1(3) . .
C2 C3 N4 Cr1 -162.0(2) . 2_665
C2 C3 N4 Cr1 -62.1(3) . .
N4 Cr1 N4 C3 -116.0(2) 2_665 .
Cl1 Cr1 N4 C3 59.7(16) . .
S1 Cr1 N4 C3 37.02(18) . .
S7 Cr1 N4 C3 137.03(19) . .
Cr1 Cr1 N4 C3 -116.0(2) 2_665 .
N4 Cr1 N4 C5 114.7(2) 2_665 .
Cl1 Cr1 N4 C5 -69.7(16) . .
S1 Cr1 N4 C5 -92.3(2) . .
S7 Cr1 N4 C5 7.66(19) . .
Cr1 Cr1 N4 C5 114.7(2) 2_665 .
N4 Cr1 N4 Cr1 0.0 2_665 2_665
Cl1 Cr1 N4 Cr1 175.7(14) . 2_665
S1 Cr1 N4 Cr1 152.99(9) . 2_665
S7 Cr1 N4 Cr1 -107.00(8) . 2_665
C3 N4 C5 C6 -103.4(3) . .
Cr1 N4 C5 C6 128.3(2) 2_665 .
Cr1 N4 C5 C6 25.8(3) . .
N4 C5 C6 S7 -58.4(3) . .
C5 C6 S7 C8 170.4(2) . .
C5 C6 S7 Cr1 50.9(2) . .
N4 Cr1 S7 C6 -116.97(13) 2_665 .
N4 Cr1 S7 C6 -30.18(13) . .
Cl1 Cr1 S7 C6 146.79(11) . .
S1 Cr1 S7 C6 49.68(11) . .
Cr1 Cr1 S7 C6 -72.74(11) 2_665 .
N4 Cr1 S7 C8 135.49(14) 2_665 .
N4 Cr1 S7 C8 -137.72(13) . .
Cl1 Cr1 S7 C8 39.26(12) . .
S1 Cr1 S7 C8 -57.86(12) . .
Cr1 Cr1 S7 C8 179.72(12) 2_665 .
C6 S7 C8 C10 177.3(2) . .
Cr1 S7 C8 C10 -84.7(2) . .
C6 S7 C8 C11 59.6(3) . .
Cr1 S7 C8 C11 157.53(19) . .
C6 S7 C8 C9 -64.0(3) . .
Cr1 S7 C8 C9 33.9(3) . .
C2 S1 C12 C13 -56.8(2) . .
Cr1 S1 C12 C13 47.2(3) . .
C2 S1 C12 C14 -177.7(2) . .
Cr1 S1 C12 C14 -73.6(2) . .
C2 S1 C12 C15 65.3(3) . .
Cr1 S1 C12 C15 169.3(2) . .
